7JP
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F33 | C30 | sing | 1.35Å | 1.35Å | |
C31 | C30 | doub | 1.39Å | 1.38Å | Aromatic |
C31 | C32 | sing | 1.38Å | 1.38Å | Aromatic |
C30 | C29 | sing | 1.39Å | 1.40Å | Aromatic |
C32 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
C29 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
C27 | C28 | sing | 1.39Å | 1.38Å | Aromatic |
C27 | C2 | sing | 1.48Å | 1.46Å | |
C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
C2 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
C1 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
C14 | C15 | sing | 1.53Å | 1.54Å | |
C14 | C13 | sing | 1.53Å | 1.53Å | |
O12 | C11 | doub | 1.22Å | 1.23Å | |
C15 | C16 | sing | 1.53Å | 1.52Å | |
C6 | C11 | sing | 1.47Å | 1.45Å | |
C6 | C7 | doub | 1.41Å | 1.43Å | Aromatic |
C11 | N10 | sing | 1.35Å | 1.40Å | |
C4 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
C4 | O5 | sing | 1.36Å | 1.35Å | |
C7 | N8 | sing | 1.36Å | 1.39Å | |
N10 | C13 | sing | 1.47Å | 1.46Å | |
N10 | C9 | sing | 1.36Å | 1.39Å | |
C17 | C16 | sing | 1.53Å | 1.59Å | |
C17 | N18 | sing | 1.47Å | 1.43Å | |
N8 | C9 | doub | 1.30Å | 1.30Å | |
C19 | N18 | sing | 1.37Å | 1.41Å | Aromatic |
C19 | C20 | doub | 1.34Å | 1.41Å | Aromatic |
N18 | C21 | sing | 1.37Å | 1.39Å | Aromatic |
C20 | C22 | sing | 1.46Å | 1.45Å | Aromatic |
C21 | C26 | doub | 1.39Å | 1.41Å | Aromatic |
C21 | C22 | sing | 1.41Å | 1.45Å | Aromatic |
C26 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
C22 | C23 | doub | 1.39Å | 1.38Å | Aromatic |
C25 | N24 | doub | 1.32Å | 1.34Å | Aromatic |
C23 | N24 | sing | 1.32Å | 1.33Å | Aromatic |
C13 | H1 | sing | 1.09Å | 1.10Å | |
C13 | H2 | sing | 1.09Å | 1.10Å | |
C15 | H3 | sing | 1.09Å | 1.10Å | |
C15 | H4 | sing | 1.09Å | 1.10Å | |
C17 | H5 | sing | 1.09Å | 1.10Å | |
C17 | H6 | sing | 1.09Å | 1.10Å | |
C20 | H7 | sing | 1.08Å | 1.08Å | |
C26 | H8 | sing | 1.08Å | 1.08Å | |
C28 | H9 | sing | 1.08Å | 1.08Å | |
C1 | H10 | sing | 1.08Å | 1.08Å | |
C3 | H11 | sing | 1.08Å | 1.08Å | |
O5 | H12 | sing | 0.97Å | 0.95Å | |
C9 | H13 | sing | 1.08Å | 1.08Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C14 | H15 | sing | 1.09Å | 1.10Å | |
C16 | H16 | sing | 1.09Å | 1.10Å | |
C16 | H17 | sing | 1.09Å | 1.10Å | |
C19 | H18 | sing | 1.08Å | 1.08Å | |
C23 | H19 | sing | 1.08Å | 1.08Å | |
C25 | H20 | sing | 1.08Å | 1.08Å | |
C29 | H21 | sing | 1.08Å | 1.08Å | |
C31 | H22 | sing | 1.08Å | 1.08Å | |
C32 | H23 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F33 | C30 | C31 | 120.0° | 119.9° |
F33 | C30 | C29 | 116.9° | 119.9° |
C30 | C31 | C32 | 119.6° | 120.1° |
C31 | C30 | C29 | 123.1° | 120.2° |
C30 | C31 | H22 | 120.2° | 120.0° |
C31 | C32 | C27 | 119.1° | 119.9° |
C32 | C31 | H22 | 120.2° | 119.9° |
C31 | C32 | H23 | 120.4° | 120.1° |
C30 | C29 | C28 | 114.9° | 120.1° |
C30 | C29 | H21 | 122.6° | 119.9° |
C32 | C27 | C28 | 119.6° | 119.8° |
C32 | C27 | C2 | 119.0° | 120.1° |
C27 | C32 | H23 | 120.5° | 120.1° |
C29 | C28 | C27 | 123.6° | 119.9° |
C29 | C28 | H9 | 118.2° | 120.0° |
C28 | C29 | H21 | 122.5° | 120.0° |
C28 | C27 | C2 | 121.4° | 120.1° |
C27 | C28 | H9 | 118.2° | 120.1° |
C27 | C2 | C1 | 120.4° | 119.8° |
C27 | C2 | C3 | 119.9° | 119.8° |
C1 | C2 | C3 | 119.7° | 120.4° |
C2 | C1 | C6 | 120.9° | 119.5° |
C2 | C1 | H10 | 119.6° | 120.3° |
C2 | C3 | C4 | 120.6° | 120.7° |
C2 | C3 | H11 | 119.7° | 119.7° |
C1 | C6 | C11 | 122.9° | 121.8° |
C1 | C6 | C7 | 119.0° | 120.2° |
C6 | C1 | H10 | 119.6° | 120.2° |
C3 | C4 | C7 | 119.7° | 119.7° |
C3 | C4 | O5 | 121.8° | 120.1° |
C4 | C3 | H11 | 119.7° | 119.7° |
C15 | C14 | C13 | 114.8° | 109.5° |
C14 | C15 | C16 | 111.9° | 109.5° |
C14 | C15 | H3 | 108.8° | 109.5° |
C14 | C15 | H4 | 108.9° | 109.4° |
C15 | C14 | H14 | 108.1° | 109.5° |
C15 | C14 | H15 | 108.1° | 109.4° |
C14 | C13 | N10 | 109.1° | 109.5° |
C14 | C13 | H1 | 109.6° | 109.5° |
C14 | C13 | H2 | 109.6° | 109.5° |
C13 | C14 | H14 | 108.1° | 109.5° |
C13 | C14 | H15 | 108.1° | 109.5° |
O12 | C11 | C6 | 122.2° | 121.3° |
O12 | C11 | N10 | 120.1° | 121.3° |
C15 | C16 | C17 | 111.6° | 109.4° |
C16 | C15 | H3 | 108.9° | 109.5° |
C16 | C15 | H4 | 108.8° | 109.5° |
C15 | C16 | H16 | 108.9° | 109.5° |
C15 | C16 | H17 | 108.9° | 109.5° |
C11 | C6 | C7 | 118.1° | 118.0° |
C6 | C11 | N10 | 117.6° | 117.4° |
C6 | C7 | C4 | 120.1° | 119.5° |
C6 | C7 | N8 | 121.4° | 119.0° |
C11 | N10 | C13 | 119.1° | 119.7° |
C11 | N10 | C9 | 118.7° | 120.6° |
C7 | C4 | O5 | 118.5° | 120.2° |
C4 | C7 | N8 | 118.5° | 121.5° |
C4 | O5 | H12 | 109.5° | 114.0° |
C7 | N8 | C9 | 117.7° | 121.7° |
C13 | N10 | C9 | 122.1° | 119.7° |
N10 | C13 | H1 | 109.6° | 109.4° |
N10 | C13 | H2 | 109.6° | 109.5° |
N10 | C9 | N8 | 126.3° | 123.3° |
N10 | C9 | H13 | 116.9° | 118.3° |
C16 | C17 | N18 | 106.9° | 109.5° |
C16 | C17 | H5 | 110.1° | 109.5° |
C16 | C17 | H6 | 110.1° | 109.5° |
C17 | C16 | H16 | 108.9° | 109.4° |
C17 | C16 | H17 | 108.9° | 109.5° |
C17 | N18 | C19 | 125.2° | 125.0° |
C17 | N18 | C21 | 125.6° | 125.0° |
N18 | C17 | H5 | 110.1° | 109.4° |
N18 | C17 | H6 | 110.1° | 109.4° |
N8 | C9 | H13 | 116.8° | 118.4° |
N18 | C19 | C20 | 108.3° | 110.0° |
C19 | N18 | C21 | 109.1° | 110.0° |
N18 | C19 | H18 | 125.9° | 125.0° |
C19 | C20 | C22 | 108.4° | 106.9° |
C19 | C20 | H7 | 125.8° | 126.5° |
C20 | C19 | H18 | 125.8° | 125.0° |
N18 | C21 | C26 | 129.7° | 134.7° |
N18 | C21 | C22 | 108.8° | 107.2° |
C20 | C22 | C21 | 105.4° | 106.0° |
C20 | C22 | C23 | 136.5° | 134.9° |
C22 | C20 | H7 | 125.8° | 126.6° |
C26 | C21 | C22 | 121.5° | 118.1° |
C21 | C26 | C25 | 112.5° | 118.9° |
C21 | C26 | H8 | 123.8° | 120.5° |
C21 | C22 | C23 | 118.0° | 119.1° |
C26 | C25 | N24 | 128.1° | 121.5° |
C25 | C26 | H8 | 123.8° | 120.6° |
C26 | C25 | H20 | 115.9° | 119.2° |
C22 | C23 | N24 | 121.4° | 120.1° |
C22 | C23 | H19 | 119.3° | 119.9° |
C25 | N24 | C23 | 118.6° | 122.2° |
N24 | C25 | H20 | 116.0° | 119.3° |
N24 | C23 | H19 | 119.3° | 119.9° |
H1 | C13 | H2 | 109.4° | 109.5° |
H3 | C15 | H4 | 109.5° | 109.5° |
H5 | C17 | H6 | 109.5° | 109.5° |
H14 | C14 | H15 | 109.5° | 109.4° |
H16 | C16 | H17 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F33 | C30 | C31 | C29 | 178.3° | 180.0° |
F33 | C30 | C31 | C32 | 179.2° | 179.7° |
F33 | C30 | C29 | C28 | 179.0° | 180.0° |
F33 | C30 | C29 | H21 | 1.0° | 0.0° |
F33 | C30 | C31 | H22 | 0.8° | 0.0° |
C30 | C31 | C32 | H22 | 180.0° | 179.7° |
C30 | C31 | C32 | C27 | 0.4° | 0.3° |
C31 | C30 | C29 | C28 | 0.7° | 0.1° |
C31 | C30 | C29 | H21 | 179.3° | 180.0° |
C30 | C31 | C32 | H23 | 179.6° | 180.0° |
C32 | C31 | C30 | C29 | 0.9° | 0.3° |
C31 | C32 | C27 | H23 | 180.0° | 179.7° |
C31 | C32 | C27 | C28 | 1.8° | 0.0° |
C31 | C32 | C27 | C2 | 178.6° | 180.0° |
C30 | C29 | C28 | H21 | 180.0° | 180.0° |
C30 | C29 | C28 | C27 | 0.8° | 0.3° |
C30 | C29 | C28 | H9 | 179.2° | 180.0° |
C29 | C30 | C31 | H22 | 179.1° | 180.0° |
C32 | C27 | C28 | C29 | 2.1° | 0.3° |
C32 | C27 | C28 | C2 | 179.6° | 180.0° |
C32 | C27 | C2 | C1 | 35.5° | 0.0° |
C32 | C27 | C2 | C3 | 143.5° | 179.3° |
C32 | C27 | C28 | H9 | 177.9° | 180.0° |
C27 | C32 | C31 | H22 | 179.6° | 180.0° |
C29 | C28 | C27 | H9 | 180.0° | 179.7° |
C29 | C28 | C27 | C2 | 178.3° | 179.7° |
C28 | C27 | C2 | C1 | 144.2° | 180.0° |
C28 | C27 | C2 | C3 | 36.9° | 0.7° |
C27 | C28 | C29 | H21 | 179.2° | 179.7° |
C28 | C27 | C32 | H23 | 178.2° | 179.7° |
C27 | C2 | C1 | C3 | 178.9° | 179.3° |
C27 | C2 | C1 | C6 | 179.0° | 180.0° |
C27 | C2 | C3 | C4 | 178.8° | 179.8° |
C2 | C27 | C28 | H9 | 1.7° | 0.0° |
C27 | C2 | C1 | H10 | 0.9° | 0.4° |
C27 | C2 | C3 | H11 | 1.2° | 0.3° |
C2 | C27 | C32 | H23 | 1.4° | 0.3° |
C2 | C1 | C6 | H10 | 180.0° | 179.6° |
C1 | C2 | C3 | C4 | 0.1° | 0.5° |
C2 | C1 | C6 | C11 | 178.9° | 179.5° |
C2 | C1 | C6 | C7 | 0.0° | 0.5° |
C1 | C2 | C3 | H11 | 179.9° | 179.6° |
C3 | C2 | C1 | C6 | 0.1° | 0.7° |
C2 | C3 | C4 | H11 | 180.0° | 179.9° |
C2 | C3 | C4 | C7 | 0.4° | 0.0° |
C2 | C3 | C4 | O5 | 179.6° | 179.7° |
C3 | C2 | C1 | H10 | 179.8° | 179.7° |
C1 | C6 | C11 | O12 | 0.6° | 0.0° |
C1 | C6 | C11 | C7 | 178.9° | 180.0° |
C1 | C6 | C11 | N10 | 178.0° | 180.0° |
C1 | C6 | C7 | C4 | 0.3° | 0.0° |
C1 | C6 | C7 | N8 | 177.8° | 180.0° |
C3 | C4 | C7 | C6 | 0.5° | 0.3° |
C3 | C4 | C7 | O5 | 179.2° | 179.8° |
C3 | C4 | C7 | N8 | 177.6° | 179.8° |
C3 | C4 | O5 | H12 | 180.0° | 90.3° |
C15 | C14 | C13 | H14 | 120.8° | 120.0° |
C15 | C14 | C13 | H15 | 120.8° | 120.0° |
C14 | C15 | C16 | H3 | 120.3° | 120.0° |
C14 | C15 | C16 | H4 | 120.4° | 120.0° |
C15 | C14 | C13 | N10 | 168.2° | 180.0° |
C14 | C15 | C16 | C17 | 169.5° | 180.0° |
C15 | C14 | C13 | H1 | 48.2° | 60.0° |
C15 | C14 | C13 | H2 | 71.9° | 60.0° |
C14 | C15 | H3 | H4 | 118.9° | 120.0° |
C15 | C14 | H14 | H15 | 117.6° | 119.9° |
C14 | C15 | C16 | H16 | 49.1° | 60.0° |
C14 | C15 | C16 | H17 | 70.2° | 60.0° |
C13 | C14 | C15 | C16 | 57.0° | 180.0° |
C14 | C13 | N10 | C11 | 79.6° | 90.0° |
C14 | C13 | N10 | H1 | 120.0° | 120.0° |
C14 | C13 | N10 | H2 | 120.0° | 120.0° |
C14 | C13 | N10 | C9 | 104.7° | 90.1° |
C14 | C13 | H1 | H2 | 120.1° | 120.0° |
C13 | C14 | C15 | H3 | 63.4° | 60.0° |
C13 | C14 | C15 | H4 | 177.4° | 60.0° |
C13 | C14 | H14 | H15 | 117.5° | 120.0° |
O12 | C11 | C6 | N10 | 177.4° | 180.0° |
O12 | C11 | C6 | C7 | 179.6° | 180.0° |
O12 | C11 | N10 | C13 | 2.5° | 0.1° |
O12 | C11 | N10 | C9 | 178.3° | 180.0° |
C15 | C16 | C17 | H16 | 120.4° | 120.0° |
C15 | C16 | C17 | H17 | 120.3° | 120.0° |
C15 | C16 | C17 | N18 | 163.7° | 180.0° |
C16 | C15 | H3 | H4 | 118.9° | 120.0° |
C15 | C16 | C17 | H5 | 76.7° | 60.1° |
C15 | C16 | C17 | H6 | 44.1° | 60.0° |
C16 | C15 | C14 | H14 | 63.8° | 59.9° |
C16 | C15 | C14 | H15 | 177.8° | 60.0° |
C15 | C16 | H16 | H17 | 119.0° | 120.0° |
C11 | C6 | C7 | C4 | 179.3° | 180.0° |
C11 | C6 | C7 | N8 | 1.2° | 0.0° |
C6 | C11 | N10 | C13 | 179.9° | 180.0° |
C6 | C11 | N10 | C9 | 4.2° | 0.0° |
C11 | C6 | C1 | H10 | 1.2° | 0.0° |
C7 | C6 | C11 | N10 | 3.1° | 0.0° |
C6 | C7 | C4 | N8 | 178.1° | 180.0° |
C6 | C7 | C4 | O5 | 179.7° | 180.0° |
C6 | C7 | N8 | C9 | 4.3° | 0.0° |
C7 | C6 | C1 | H10 | 179.9° | 180.0° |
C11 | N10 | C13 | C9 | 175.7° | 179.9° |
C11 | N10 | C9 | N8 | 1.1° | 0.0° |
C11 | N10 | C13 | H1 | 40.4° | 29.9° |
C11 | N10 | C13 | H2 | 160.5° | 150.0° |
C11 | N10 | C9 | H13 | 178.9° | 179.9° |
C4 | C7 | N8 | C9 | 177.6° | 180.0° |
C7 | C4 | C3 | H11 | 179.6° | 179.9° |
C7 | C4 | O5 | H12 | 0.8° | 90.0° |
O5 | C4 | C7 | N8 | 1.6° | 0.0° |
O5 | C4 | C3 | H11 | 0.4° | 0.2° |
C7 | N8 | C9 | N10 | 3.2° | 0.0° |
C7 | N8 | C9 | H13 | 176.7° | 180.0° |
C13 | N10 | C9 | N8 | 176.9° | 180.0° |
N10 | C13 | H1 | H2 | 120.2° | 120.0° |
C13 | N10 | C9 | H13 | 3.2° | 0.0° |
N10 | C13 | C14 | H14 | 71.1° | 60.0° |
N10 | C13 | C14 | H15 | 47.4° | 60.0° |
N10 | C9 | N8 | H13 | 180.0° | 180.0° |
C9 | N10 | C13 | H1 | 135.3° | 150.0° |
C9 | N10 | C13 | H2 | 15.2° | 30.0° |
C16 | C17 | N18 | H5 | 119.6° | 120.0° |
C16 | C17 | N18 | H6 | 119.6° | 120.0° |
C16 | C17 | N18 | C19 | 60.7° | 95.0° |
C16 | C17 | N18 | C21 | 122.2° | 85.0° |
C17 | C16 | C15 | H3 | 70.2° | 60.0° |
C17 | C16 | C15 | H4 | 49.1° | 60.0° |
C16 | C17 | H5 | H6 | 121.2° | 120.1° |
C17 | C16 | H16 | H17 | 119.0° | 120.0° |
C17 | N18 | C19 | C21 | 177.5° | 179.9° |
C17 | N18 | C19 | C20 | 177.3° | 179.7° |
C17 | N18 | C21 | C26 | 1.3° | 0.0° |
C17 | N18 | C21 | C22 | 176.9° | 179.6° |
N18 | C17 | H5 | H6 | 121.2° | 119.9° |
N18 | C17 | C16 | H16 | 43.4° | 60.0° |
N18 | C17 | C16 | H17 | 76.0° | 60.0° |
C17 | N18 | C19 | H18 | 2.7° | 0.1° |
N18 | C19 | C20 | H18 | 180.0° | 179.8° |
N18 | C19 | C20 | C22 | 0.2° | 0.0° |
C19 | N18 | C21 | C26 | 178.8° | 180.0° |
C19 | N18 | C21 | C22 | 0.7° | 0.4° |
C19 | N18 | C17 | H5 | 179.7° | 145.1° |
C19 | N18 | C17 | H6 | 58.9° | 25.1° |
N18 | C19 | C20 | H7 | 179.8° | 179.8° |
C20 | C19 | N18 | C21 | 0.3° | 0.2° |
C19 | C20 | C22 | H7 | 180.0° | 179.8° |
C19 | C20 | C22 | C21 | 0.6° | 0.2° |
C19 | C20 | C22 | C23 | 176.0° | 179.8° |
N18 | C21 | C22 | C20 | 0.8° | 0.3° |
N18 | C21 | C26 | C22 | 177.9° | 179.6° |
N18 | C21 | C26 | C25 | 177.4° | 179.6° |
N18 | C21 | C22 | C23 | 176.6° | 179.7° |
C21 | N18 | C17 | H5 | 2.6° | 35.0° |
C21 | N18 | C17 | H6 | 118.2° | 155.0° |
N18 | C21 | C26 | H8 | 2.6° | 0.4° |
C21 | N18 | C19 | H18 | 179.7° | 180.0° |
C20 | C22 | C21 | C26 | 179.1° | 180.0° |
C20 | C22 | C21 | C23 | 177.3° | 180.0° |
C20 | C22 | C23 | N24 | 178.1° | 180.0° |
C22 | C20 | C19 | H18 | 179.8° | 179.8° |
C20 | C22 | C23 | H19 | 1.9° | 0.1° |
C21 | C26 | C25 | H8 | 180.0° | 180.0° |
C26 | C21 | C22 | C23 | 1.7° | 0.0° |
C21 | C26 | C25 | N24 | 0.9° | 0.0° |
C21 | C26 | C25 | H20 | 179.2° | 180.0° |
C22 | C21 | C26 | C25 | 0.5° | 0.0° |
C21 | C22 | C23 | N24 | 1.8° | 0.0° |
C21 | C22 | C20 | H7 | 179.4° | 180.0° |
C22 | C21 | C26 | H8 | 179.5° | 180.0° |
C21 | C22 | C23 | H19 | 178.2° | 179.9° |
C26 | C25 | N24 | H20 | 180.0° | 180.0° |
C26 | C25 | N24 | C23 | 0.8° | 0.0° |
C22 | C23 | N24 | C25 | 0.7° | 0.0° |
C22 | C23 | N24 | H19 | 180.0° | 180.0° |
C23 | C22 | C20 | H7 | 4.0° | 0.0° |
N24 | C25 | C26 | H8 | 179.2° | 180.0° |
C25 | N24 | C23 | H19 | 179.3° | 180.0° |
C23 | N24 | C25 | H20 | 179.2° | 180.0° |
H1 | C13 | C14 | H14 | 169.0° | 180.0° |
H1 | C13 | C14 | H15 | 72.6° | 60.0° |
H2 | C13 | C14 | H14 | 48.9° | 60.0° |
H2 | C13 | C14 | H15 | 167.3° | 180.0° |
H3 | C15 | C14 | H14 | 175.9° | 180.0° |
H3 | C15 | C14 | H15 | 57.4° | 60.0° |
H3 | C15 | C16 | H16 | 169.5° | 180.0° |
H3 | C15 | C16 | H17 | 50.1° | 60.0° |
H4 | C15 | C14 | H14 | 56.6° | 60.1° |
H4 | C15 | C14 | H15 | 61.9° | NaN° |
H4 | C15 | C16 | H16 | 71.3° | 60.0° |
H4 | C15 | C16 | H17 | 169.4° | 180.0° |
H5 | C17 | C16 | H16 | 163.0° | 180.0° |
H5 | C17 | C16 | H17 | 43.7° | 59.9° |
H6 | C17 | C16 | H16 | 76.2° | 60.0° |
H6 | C17 | C16 | H17 | 164.5° | 180.0° |
H7 | C20 | C19 | H18 | 0.2° | 0.0° |
H8 | C26 | C25 | H20 | 0.8° | 0.0° |
H9 | C28 | C29 | H21 | 0.8° | 0.0° |
H22 | C31 | C32 | H23 | 0.4° | 0.3° |